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## System
- Pymatgen version: master branch
- Python version: 3.5
- OS version: ubuntu 16.04
## Summary
- difference in gap of about 0.27 for Silicon(NEDOS=601 in INCAR)
- the value reported by Ban…
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## System
* Pymatgen version:
* Python version:
## Summary
* In the source code, pymatgen.symmetry.bandstructure.py, it gives all the HighSymmKpath,
while when I use this code, I f…
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The removal of DOS and BS from the task doc and its insertion to GridFS is currently implemented in `VaspToDb.run_task` (see [vasp.firetasks.parse_outputs](https://github.com/hackingmaterials/atomate/…
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Note: only @shyuep can run the code example
## System
* Pymatgen version: master
* Python version: 2.7
* OS version: Mac
## Summary
* I am trying to back-convert old BandStructure and Ba…
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When parsing a hybrid band structure using the `Vasprun.get_band_structure()` method with `linemode=True`, the band energies for any k-points that are not zero weighted are ignored.
If the `Vasprun…
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[Silicon_bandstructure.ipynb.zip](https://github.com/materialsproject/pymatgen/files/1107373/Silicon_bandstructure.ipynb.zip)
## System
* Pymatgen version: v2017.6.24
* Python version: 2.…
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I need to generate explicit k-points (considered symmetry of structure) for the vasp calculations (I also need it for correct Bootstrap fermi-surface calculation). I know that I could generate k-point…
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I am trying to run the post process scripts (with AbinitGUI) to create Density of States and the band structure, and I encountered this error:
bsanddos(args.inputDos,args.inputBand,args.outputDos,arg…
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vrun = Vasprun(vasprun.xml.gz, parse_eigen=True, parse_projected_eigen=True)
bs = vrun.get_band_structure(line_mode=True)
before version 4.4.0 bs.get_vbm()['projections'] returned:
{Spin.up: 1: {Orb…
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A [recent commit](https://github.com/materialsproject/pymatgen/commit/3f1d4a06ef40439bd95ef8af837cac08222e0d24) breaks serialization of objects that have no (`None`) vbm["energy"], e.g. zero-gap mater…